1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine

C39H54N2 — CID 20779707

IUPAC1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C3=CC=C(C)C(=N\C)/C3=N\C)cc21
InChIInChI=1S/C39H54N2/c1-7-9-11-13-15-17-25-39(26-18-16-14-12-10-8-2)35-27-29(3)19-22-33(35)34-24-21-31(28-36(34)39)32-23-20-30(4)37(40-5)38(32)41-6/h19-24,27-28H,7-18,25-26H2,1-6H3/b40-37+,41-38-
InChIKeyBQXZPEOBMPBDMI-MKSJHFOFSA-N
MW550.88 g/mol
LogP11.25
Rot. Bonds15

About 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine

1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 20779707) has the molecular formula C39H54N2 and a molecular weight of 550.88 g/mol. Its IUPAC name is 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID20779707
Molecular FormulaC39H54N2
Molecular Weight550.88 g/mol
Exact Mass550.43
IUPAC Name1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C3=CC=C(C)C(=N\C)/C3=N\C)cc21
InChIInChI=1S/C39H54N2/c1-7-9-11-13-15-17-25-39(26-18-16-14-12-10-8-2)35-27-29(3)19-22-33(35)34-24-21-31(28-36(34)39)32-23-20-30(4)37(40-5)38(32)41-6/h19-24,27-28H,7-18,25-26H2,1-6H3/b40-37+,41-38-
InChIKeyBQXZPEOBMPBDMI-MKSJHFOFSA-N
XLogP11.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine (CID 20779707) is 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C3=CC=C(C)C(=N\C)/C3=N\C)cc21.
What is the InChIKey of 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is BQXZPEOBMPBDMI-MKSJHFOFSA-N. The full InChI is InChI=1S/C39H54N2/c1-7-9-11-13-15-17-25-39(26-18-16-14-12-10-8-2)35-27-29(3)19-22-33(35)34-24-21-31(28-36(34)39)32-23-20-30(4)37(40-5)38(32)41-6/h19-24,27-28H,7-18,25-26H2,1-6H3/b40-37+,41-38-.
What are the key properties of 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 550.88 g/mol, XLogP of 11.25, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 20779707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).